1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C41H39FN4O4S — CID 121406553

IUPAC1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccc(C6CC6)cc5)cc4F)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C41H39FN4O4S/c1-41(2,3)36-17-16-35(51-36)38(47)45-34(39(48)46-22-31(23-46)40(49)50)18-24-4-6-28(7-5-24)37-43-20-30(21-44-37)32-15-14-29(19-33(32)42)27-12-10-26(11-13-27)25-8-9-25/h4-7,10-17,19-21,25,31,34H,8-9,18,22-23H2,1-3H3,(H,45,47)(H,49,50)/t34-/m0/s1
InChIKeyYMVLJIFFZUEQOR-UMSFTDKQSA-N
MW702.85 g/mol
LogP7.74
Rot. Bonds10

About 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406553) has the molecular formula C41H39FN4O4S and a molecular weight of 702.85 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
PubChem CID121406553
Molecular FormulaC41H39FN4O4S
Molecular Weight702.85 g/mol
Exact Mass702.27
IUPAC Name1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccc(C6CC6)cc5)cc4F)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C41H39FN4O4S/c1-41(2,3)36-17-16-35(51-36)38(47)45-34(39(48)46-22-31(23-46)40(49)50)18-24-4-6-28(7-5-24)37-43-20-30(21-44-37)32-15-14-29(19-33(32)42)27-12-10-26(11-13-27)25-8-9-25/h4-7,10-17,19-21,25,31,34H,8-9,18,22-23H2,1-3H3,(H,45,47)(H,49,50)/t34-/m0/s1
InChIKeyYMVLJIFFZUEQOR-UMSFTDKQSA-N
XLogP7.74
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406553) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccc(C6CC6)cc5)cc4F)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is YMVLJIFFZUEQOR-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H39FN4O4S/c1-41(2,3)36-17-16-35(51-36)38(47)45-34(39(48)46-22-31(23-46)40(49)50)18-24-4-6-28(7-5-24)37-43-20-30(21-44-37)32-15-14-29(19-33(32)42)27-12-10-26(11-13-27)25-8-9-25/h4-7,10-17,19-21,25,31,34H,8-9,18,22-23H2,1-3H3,(H,45,47)(H,49,50)/t34-/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 702.85 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).